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Admitted local publications that cite GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers.

Spatially Confined/Ligand‐Directed Ultrabright NIR‐AIE Nanoprobe for In Vitro Rapid Detection and In Situ Imaging of Bacterial Septic Arthritis

2026 · crossref-doi · confidence 1

Conformational switch of NPC1 epitomizes a lumen-to-membrane alternating access model for nonpolar substrates

2026 · crossref-doi · confidence 1

Integration of network pharmacology, structure-based pharmacophore modeling, DFT, molecular docking, and molecular dynamics simulations to identify multi-target small molecule inhibitors against Alzheimer’s disease

2026 · crossref-doi · confidence 1

Automated pharmacophore hypothesis generator for SILCS-Pharm: ph4gen

2026 · crossref-doi · confidence 1

Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA

2021 · crossref-doi · confidence 1

Exploring protein phosphorylation by combining computational approaches and biochemical methods

2020 · crossref-doi · confidence 1

Computational design of SARS-CoV-2 spike glycoproteins to increase immunogenicity by T cell epitope engineering

2021 · crossref-doi · confidence 1

Unravelling hierarchical levels of structure in lipid membranes

2022 · crossref-doi · confidence 1

Lipoprotein lipase requires a flexible lid and stable C terminus maintained by ApoC-II peptide binding

2026 · crossref-doi · confidence 1

Allosteric pockets and dynamic residue network hubs of falcipain 2 in mutations including those linked to artemisinin resistance

2021 · crossref-doi · confidence 1

Virus-host interaction analysis in colorectal cancer identifies core virus network signature and small molecules

2022 · crossref-doi · confidence 1

Discriminating between competing models for the allosteric regulation of oncogenic phosphatase SHP2 by characterizing its active state

2021 · crossref-doi · confidence 1

A small non-interface surface epitope in human IL18 mediates the dynamics and self-assembly of IL18-IL18BP heterodimers

2023 · crossref-doi · confidence 1

Evolutionary and structural pathways of antibody maturation reveal principles for engineering potent SARS-CoV-2 neutralizers

2026 · crossref-doi · confidence 1

In Vitro Antioxidant Activity and Dual-Target Inhibitory Effects of Dipyridamole on α-Amylase and α-Glucosidase: Molecular Mechanisms and Molecular Dynamics Simulations

2026 · crossref-doi · confidence 1

Comparative structural and dynamics study of free and gRNA-bound FnCas9 and SpCas9 proteins

2022 · crossref-doi · confidence 1

Computationally derived structural insights into Rare Earth selectivity in lanmodulin and its variants

2025 · crossref-doi · confidence 1

Network Pharmacology, Molecular Docking and Dynamics-Based Strategy to Explore the Potential Mechanism of Melatonin Against Thymoma

2026 · crossref-doi · confidence 1

Discovery of high-diffusivity COF fillers for mixed-matrix ECMO membranes via integrated molecular simulation and active learning

2026 · crossref-doi · confidence 1

Comparison of the pH- and thermally-induced fluctuations of a therapeutic antibody Fab fragment by molecular dynamics simulation

2021 · crossref-doi · confidence 1

Evidence of a putative glycosaminoglycan binding site on the glycosylated SARS-CoV-2 spike protein N-terminal domain

2021 · crossref-doi · confidence 1

Molecular dynamics analysis of the structural properties of the transglutaminases of Kutzneria albida and Streptomyces mobaraensis

2022 · crossref-doi · confidence 1

Structure-based in silico approaches for drug discovery against Mycobacterium tuberculosis

2021 · crossref-doi · confidence 1

Mechanistic insights into P-glycoprotein ligand transport and inhibition revealed by enhanced molecular dynamics simulations

2024 · crossref-doi · confidence 1

Accelerated NLRP3 inflammasome-inhibitory peptide design using a recurrent neural network model and molecular dynamics simulations

2023 · crossref-doi · confidence 1

Recognition of the ligand-induced spatiotemporal residue pair pattern of β2-adrenergic receptors using 3-D residual networks trained by the time series of protein distance maps

2022 · crossref-doi · confidence 1

Predicting stable binding modes from simulated dimers of the D76N mutant of β2-microglobulin

2021 · crossref-doi · confidence 1

Probing the formation, structure and free energy relationships of M protein dimers of SARS-CoV-2

2022 · crossref-doi · confidence 1

Montelukast is a dual-purpose inhibitor of SARS-CoV-2 infection and virus-induced IL-6 expression identified by structure-based drug repurposing

2022 · crossref-doi · confidence 1

Insights into the structure and function of the rate-limiting enzyme of chlorophyll degradation through analysis of a bacterial Mg-dechelatase homolog

2021 · crossref-doi · confidence 1

Salicylate-based biocompatible ionic liquids as selective modulators of antineoplastic agents cisplatin and doxorubicin

2026 · crossref-doi · confidence 1

Molecular mechanisms of supercritical CO2-induced interfacial softening in curcumin polymorphs

2026 · crossref-doi · confidence 1

Co-loaded pH-Responsive AOT Nanovesicles for Combinatorial Chemotherapy: Structure, Stability, and Mechanism of Drug Release and Anti-Cancer Activity

2026 · crossref-doi · confidence 1

Design, Synthesis, and X-ray Characterization of Benzohydrazide Derivatives as Cholinesterase Inhibitors for the Treatment of Alzheimer’s Disease: An Experimental and Computational Approach to Biological Activity

2027 · crossref-doi · confidence 1

The autoinhibited state of MKK4: Phosphorylation, putative dimerization and R134W mutant studied by molecular dynamics simulations

2020 · crossref-doi · confidence 1

Structural determinants driving the binding process between PDZ domain of wild type human PALS1 protein and SLiM sequences of SARS-CoV E proteins

2021 · crossref-doi · confidence 1

Macroscopic Vibronic Coherence and Non-Dispersive Soliton Propagation Across a Protein-Solvent Interface

2026 · crossref-doi · confidence 1

Structural engineering of dual-targeting antisense oligonucleotides enhances exon 44 skipping for treating Duchenne muscular dystrophy

2026 · crossref-doi · confidence 1

Disease-associated variants alter a novel physiological role of hnRNP H2 in neuronal development

2026 · crossref-doi · confidence 1

Direct interaction between ABCA1 and HIV-1 Nef: Molecular modeling and virtual screening for inhibitors

2021 · crossref-doi · confidence 1

Particle-based and meshless methods with Aboria

2017 · crossref-doi · confidence 1

Isolation of Bacillus subtilis NJ01 and in silico evaluation of its antimicrobial metabolites as potential inhibitors of the CRN8 effector protein of Phytophthora infestans

2026 · crossref-doi · confidence 1

C-language package for standalone embedded atom method molecular dynamics simulations of fcc structures

2016 · crossref-doi · confidence 1

pysimm: A python package for simulation of molecular systems

2017 · crossref-doi · confidence 1